Molecule

ID:75591

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrClO₂
Molecular Mass
291.56878
Exact Mass
289.9709193
Charge
0
InChI
InChI=1S/C11H12BrClO2/c1-11(2,3)15-10(14)8-6-7(12)4-5-9(8)13/h4-6H,1-3H3
InChIKey
JKAXJUVESNNXEG-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cc(Br)ccc1Cl)OC(C)(C)C
Isomeric Smiles
O(C(C)(C)C)C(=O)c1cc(ccc1Cl)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.4034796
LogD (pH = 7.4)
4.4034796
Log P
4.4034796
Molar Refractivity
64.3165
Polarizability
25.037865
Polar Surface Area
26.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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